2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine

C18H25ClN6O3 — CID 137418277

IUPAC2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyOXETUMNPJAZSSD-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.24
Rot. Bonds8

About 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine

2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine (PubChem CID 137418277) has the molecular formula C18H25ClN6O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
PubChem CID137418277
Molecular FormulaC18H25ClN6O3
Molecular Weight408.89 g/mol
Exact Mass408.17
IUPAC Name2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyOXETUMNPJAZSSD-UHFFFAOYSA-N
XLogP4.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine (CID 137418277) is 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine is Cc1cnc(Cl)nc1NC(C)CCOc1nn(C2CCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
The InChIKey is OXETUMNPJAZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O3/c1-11-10-20-18(19)22-16(11)21-12(2)8-9-28-17-15(25(26)27)13(3)24(23-17)14-6-4-5-7-14/h10,12,14H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine?
2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine has a molecular weight of 408.89 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 137418277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).